Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
40876-94-6 / 1-ethyl-2-methylindole
Basic Information
CAS
40876-94-6
Multi CAS
Yes
Molecular Formula
C11H13N
Molecular Weight
159.230000
Exact Mass
159.104799
InChI
InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
InChIKey
XMOWAIVXKJWQBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.35
TPSA
4.93
LogP / Solubility
WLOGP
2.97
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 130-00-7 Benzo[cd]indol-2(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b3023-jpgcontextbwfzdgvyfhjvb3r8ndi3otd8aw1hz2uvanblz3xomzkvadiylzg5mjg5mdk5odm3nzqvqjmwmjmuanbnfdewntnimjkxzmi1mju2ytflmgm3zju0nde1y2y1zdlhzdcwmwfkmzazmjhkymq1zdbizdkxzwninze2zmm5njk.jpeg)
